1-[(3S,4S)-3-(azocan-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 553645
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)Cc2sccc2)C[C@@H]([C@H](C1)O)N1CCCCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCCCC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c20-16-13-19(17(21)11-14-7-6-10-22-14)12-15(16)18-8-4-2-1-3-5-9-18/h6-7,10,15-16,20H,1-5,8-9,11-13H2/t15-,16-/m0/s1
• InChIKey: CBCRUOOYLMXNHT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-(azocan-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-(azocan-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (3S*,4S*)-4-(1-azocanyl)-1-(2-thienylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0126394
• LogD (pH = 7.4): 0.5880083
• Log P: 2.18034
• 摩尔折射率: 88.8979 cm^3
• 极化性: 34.822018 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3